{"@context":"http://schema.org","@type":"Dataset","@id":"https://doi.org/10.26165/JUELICH-DATA/XNAIFH","identifier":"https://doi.org/10.26165/JUELICH-DATA/XNAIFH","name":"Replication Data for: Seed Ripening and Quinolizidine Alkaloid Dynamics in Lupinus mutabilis: From Gene Activity to Metabolite","creator":[{"name":"Sowa, Philipp","affiliation":"Heinrich Heine University, Düsseldorf","@id":"https://orcid.org/0009-0007-4321-6046","identifier":"https://orcid.org/0009-0007-4321-6046"},{"name":"Gätgens, Jochem","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0002-9232-180X","identifier":"https://orcid.org/0000-0002-9232-180X"},{"name":"Beers, Ashley","affiliation":"Heinrich Heine University, Düsseldorf","@id":"https://orcid.org/0009-0000-6400-4332","identifier":"https://orcid.org/0009-0000-6400-4332"},{"name":"Pietruszka, Jörg","affiliation":"Heinrich Heine University, Düsseldorf","@id":"https://orcid.org/0000-0002-9819-889X","identifier":"https://orcid.org/0000-0002-9819-889X"},{"name":"Noack, Stephan","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0001-9784-3626","identifier":"https://orcid.org/0000-0001-9784-3626"},{"name":"Classen, Thomas","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0002-3259-964X","identifier":"https://orcid.org/0000-0002-3259-964X"}],"author":[{"name":"Sowa, Philipp","affiliation":"Heinrich Heine University, Düsseldorf","@id":"https://orcid.org/0009-0007-4321-6046","identifier":"https://orcid.org/0009-0007-4321-6046"},{"name":"Gätgens, Jochem","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0002-9232-180X","identifier":"https://orcid.org/0000-0002-9232-180X"},{"name":"Beers, Ashley","affiliation":"Heinrich Heine University, Düsseldorf","@id":"https://orcid.org/0009-0000-6400-4332","identifier":"https://orcid.org/0009-0000-6400-4332"},{"name":"Pietruszka, Jörg","affiliation":"Heinrich Heine University, Düsseldorf","@id":"https://orcid.org/0000-0002-9819-889X","identifier":"https://orcid.org/0000-0002-9819-889X"},{"name":"Noack, Stephan","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0001-9784-3626","identifier":"https://orcid.org/0000-0001-9784-3626"},{"name":"Classen, Thomas","affiliation":"Forschungszentrum Jülich GmbH","@id":"https://orcid.org/0000-0002-3259-964X","identifier":"https://orcid.org/0000-0002-3259-964X"}],"datePublished":"2026-01-19","dateModified":"2026-01-19","version":"1","description":["Dataset Description This dataset comprises raw and processed spectral data obtained from multiple analytical techniques, including NMR (Nuclear Magnetic Resonance) spectroscopy, GC-ToF-MS (Gas Chromatography - Time-of-Flight Mass Spectrometry), and GC-MS (Gas Chromatography - Mass Spectrometry). Included Data Types:  Compound numbering: The compound numbers are in accordance with the companion publication (vide infra). NMR Spectra: Both raw spectra and evaluated/processed spectral data are provided. GC-ToF-MS Data: High-resolution mass spectral data with time-of-flight detection. GC-MS Data: Conventional gas chromatography coupled with mass spectrometry data.  NIST-compliant Fragmentation Database For the GC-ToF-MS data, a NIST-compliant fragmentation database is available for download. This database contains detailed fragmentation patterns for the following alkaloid compounds:  lupanine (13) Molecular Formula: C15H24N2O Sample Identifier (GC-MS): PSO0001_E22 Lupanine SMILES Code: O=C1CCC[C@@]2([H])N1C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4 sparteine (14) Molecular Formula: C15H26N2 Sample Identifier (GC-MS): PSO0003_Sparteine SMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4)CCCC1 3β-hydroxylupanine (15) Molecular Formula: C15H24N2O2 Sample Identifier (GC-MS): PSO0031_SF_12-14 3β-Hydroxylupanine SMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4)C([C@@H](O)CC1)=O 13α-hydroxylupanine (16) Molecular Formula: C15H24N2O2 Sample Identifier (GC-MS): PSO0001_ABE49_13α-Hydroxylupanine SMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])C[C@@H](O)CC4)C(CCC1)=O tetrahydrorhombifoline (17) Molecular Formula: C15H24N2O Sample Identifier (GC-MS): PSO0004_E11 Tetrahydrorhombifoline SMILES Code: C=CCCN(C1[H])C[C@@H]2C[C@H]1CN3C(CCC[C@@]32[H])=O hydroxytetrahydrorhombifoline (18) Molecular Formula: C15H24N2O2 Sample Identifier (GC-MS): PSO0004_E11 SF 16+20 Hydroxytetrahydrorhombifoline SMILES Code: C=CCCN(C1)C[C@@H]2C[C@H]1C(O)N3C(CCC[C@@]32[H])=O angustifoline (19) Molecular Formula: C14H22N2O Sample Identifier (GC-MS): PSO0001_E22 Angustifoline SMILES Code: C=CCC1NC[C@@H]2C[C@H]1CN3C(CCC[C@@]32[H])=O isolupanine (20) Molecular Formula: C15H24N2O Sample Identifier (GC-MS): PSO0027_ABE49 Isolupanine SMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@]3([H])CCCC4)C(CCC1)=O  This comprehensive dataset enables detailed chemical characterization and identification of alkaloid compounds through complementary analytical methods and supports advanced data analysis workflows."],"keywords":["Chemistry","Medicine, Health and Life Sciences","lupanine","sparteine","quinolizidine alkaloids","alkaloid profile","bitter lupins","NMR","GC-ToF-MS","GC-MS"],"citation":[{"@type":"CreativeWork","text":"Philipp Sowa, Marco Loehrer, Jochem Gätgens, Mansi Singh, Ashley Beers, Anika Wiese Klinkenberg, Sebastian Beier, Stephan Noack, Ulrich Schaffrath, Jörg Pietruszka, Thomas Classen*; Seed Ripening and Quinolizidine Alkaloid Dynamics in \n<i>Lupinus mutabilis</i>: From Gene Activity to Metabolite; Submitted"}],"license":{"@type":"Dataset"},"includedInDataCatalog":{"@type":"DataCatalog","name":"Jülich DATA","url":"https://data.fz-juelich.de"},"publisher":{"@type":"Organization","name":"Jülich DATA"},"provider":{"@type":"Organization","name":"Jülich DATA"},"distribution":[{"@type":"DataDownload","name":"GC-ToF.7z","fileFormat":"application/x-compressed","contentSize":176854,"description":"NIST-conform library for fragmentation and analysis of quinolizidine alkaloids.","contentUrl":"https://data.fz-juelich.de/api/access/datafile/46312"},{"@type":"DataDownload","name":"isolates_TIC.7z","fileFormat":"application/x-compressed","contentSize":833990,"description":"GC-MS-chromatograms (major alkaloids)","contentUrl":"https://data.fz-juelich.de/api/access/datafile/46313"},{"@type":"DataDownload","name":"raw_data_2024.7z","fileFormat":"application/x-compressed","contentSize":106520,"description":"GC-MS-integrals, calibrations and raw data of figures (major alkaloids). 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